Information card for entry 7209954

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoyl)-(D~0.82~L~0.18~)-alaninate butanol-1,2-diol 0.82-solvate 0.27-hydrate
• Formula: C36.28 H44.74 N4 O10.91
• Calculated formula: C36.284 H44.21 N4 O10.911
• Title of publication: Solid solutions of quasi-isomorphous diastereomeric salts ‒ kinetics versus thermodynamics
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 5681
• a: 7.922 ± 0.002 Å
• b: 12.252 ± 0.003 Å
• c: 35.746 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3469.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1495
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No